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CHEMBLOCK-ZINC04632402

 MMsINC code: MMs00567477
Type: Neutral
Formula: C15H18FN3O
SMILES:   Fc1cc(ccc1)CCC(=O)NCCCn1ccnc1
InChI:   InChI=1/C15H18FN3O/c16-14-4-1-3-13(11-14)5-6-15(20)18-7-2-9-19-10-8-17-12-19/h1,3-4,8,10-12H,2,5-7,9H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.327 g/mol  logS: -2.26372  SlogP: 2.42767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483913  Sterimol/B1: 2.21011  Sterimol/B2: 2.77823  Sterimol/B3: 4.82918
  Sterimol/B4: 4.8492  Sterimol/L: 18.3926 
 
 Surface and Volume Properties
  Accessible surface: 550.249  Positive charged surface: 373.432  Negative charged surface: 176.817  Volume: 274
  Hydrophobic surface: 465.71  Hydrophilic surface: 84.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.